Hybrid PVD/CVD Processes

Project coordinator: Karin Larsson

Centrum Partners:

Karin Larsson (Uppsala)
Igor Abrikosov and Valeriu Chirita (Linköping)

External Partners

Gerhard Goldbeck-Wood, Accelrys, Inc.

Scientific Objectives

Develop methodologies for multiscale modeling of surface processes and materials properties (angstrom » nano » micro » makro).

Technology Transfer Objectives

Expand on the collaboration with Accelrys for the development of codes computation packages within computer-aided nanodesign.. Today Karin has special status as member of a theoretical Nanotechnology Consortium with the main goal to develop multiscale modeling systems from Å to micro sizes).

Research plan:

As part of a theoretical Nanotechnology consortium we intend to develop methods and methodologies for multiscale modeling of surface processes and materials properties. This development is closely coupled to the surface related projects described within MS2E. Hence, every materials type with related functional properties and proposed applications, will be used as demonstrator for the multiscale modeling development.

Multiscale modeling aims to be a powerful tool in understanding, control, and manipulate properties of materials at various scales (e.g., within nanotechnology — properties that are often different or not evident at all in the bulk material). The aim is then to apply these properties to generate new or improved products or processes. The work involved in achieving this generally follows a pathway from initial research to final product that brings in expertise from many different disciplines and uses a huge variety of tools and techniques.

Each length-scale requires specialist modeling technologies to accurately study these phenomena. Traditionally, these specialist toolsets creates its own 'island' of information that is not fully applied to the design of the ultimate product or process. Hence, one of the main goal within this project is to build workflows by means of multiscale modeling schemes. This help to connect the disparate nanotech modeling tools to eachother, and (as a long time goal…) to the engineering-scale manufacturing processes that typically deliver the end-product. These modelling tools include technologies like quantum modelling, molecular modelling and mesoscale modelling.

Large size scale softwares (for models consisting of several thousands of atoms) based on quantum chemistry has already been developed (e.g., linear scaling DFT, QM/MM). This is also the situation for large time scale softwares based on molecular modeling techniques (i.e. force field technologies). The present code development include i) improved linear DFT and QM/MM for studying large area surface reactions and spectroscopy, ii) kinetic Monte Carlo for surface growth and ionic diffusion, iii) codes for determining reaction kinetics and rates, and iv) Improved algorithms for optimization and global minima searching for large systems.